(9R,23R)-5,19-dihydroxy-29-methoxy-9,23-dimethyl-8,16,22-trioxaheptacyclo[15.12.0.02,15.04,13.06,11.018,27.020,25]nonacosa-1(17),2(15),4(13),5,11,18,20(25),26,28-nonaene-3,7,14,21-tetrone

C29H20O10 — CID 85470810

IUPAC(9R,23R)-5,19-dihydroxy-29-methoxy-9,23-dimethyl-8,16,22-trioxaheptacyclo[15.12.0.02,15.04,13.06,11.018,27.020,25]nonacosa-1(17),2(15),4(13),5,11,18,20(25),26,28-nonaene-3,7,14,21-tetrone
SMILESCOc1cc2cc3c(c(O)c2c2oc4c(c12)C(=O)c1c(cc2c(c1O)C(=O)O[C@H](C)C2)C4=O)C(=O)O[C@H](C)C3
InChIInChI=1S/C29H20O10/c1-9-4-11-6-13-8-15(36-3)20-21-25(33)19-14(7-12-5-10(2)38-29(35)18(12)24(19)32)22(30)27(21)39-26(20)16(13)23(31)17(11)28(34)37-9/h6-10,31-32H,4-5H2,1-3H3/t9-,10-/m1/s1
InChIKeyXRRCXEFWLWRGLZ-NXEZZACHSA-N
MW528.47 g/mol
LogP3.98
Rot. Bonds1

About (9R,23R)-5,19-dihydroxy-29-methoxy-9,23-dimethyl-8,16,22-trioxaheptacyclo[15.12.0.02,15.04,13.06,11.018,27.020,25]nonacosa-1(17),2(15),4(13),5,11,18,20(25),26,28-nonaene-3,7,14,21-tetrone

(9R,23R)-5,19-dihydroxy-29-methoxy-9,23-dimethyl-8,16,22-trioxaheptacyclo[15.12.0.02,15.04,13.06,11.018,27.020,25]nonacosa-1(17),2(15),4(13),5,11,18,20(25),26,28-nonaene-3,7,14,21-tetrone (PubChem CID 85470810) has the molecular formula C29H20O10 and a molecular weight of 528.47 g/mol. Its IUPAC name is (9R,23R)-5,19-dihydroxy-29-methoxy-9,23-dimethyl-8,16,22-trioxaheptacyclo[15.12.0.02,15.04,13.06,11.018,27.020,25]nonacosa-1(17),2(15),4(13),5,11,18,20(25),26,28-nonaene-3,7,14,21-tetrone.

Molecular Properties

Compound Name(9R,23R)-5,19-dihydroxy-29-methoxy-9,23-dimethyl-8,16,22-trioxaheptacyclo[15.12.0.02,15.04,13.06,11.018,27.020,25]nonacosa-1(17),2(15),4(13),5,11,18,20(25),26,28-nonaene-3,7,14,21-tetrone
PubChem CID85470810
Molecular FormulaC29H20O10
Molecular Weight528.47 g/mol
Exact Mass528.11
IUPAC Name(9R,23R)-5,19-dihydroxy-29-methoxy-9,23-dimethyl-8,16,22-trioxaheptacyclo[15.12.0.02,15.04,13.06,11.018,27.020,25]nonacosa-1(17),2(15),4(13),5,11,18,20(25),26,28-nonaene-3,7,14,21-tetrone
SMILESCOc1cc2cc3c(c(O)c2c2oc4c(c12)C(=O)c1c(cc2c(c1O)C(=O)O[C@H](C)C2)C4=O)C(=O)O[C@H](C)C3
InChIInChI=1S/C29H20O10/c1-9-4-11-6-13-8-15(36-3)20-21-25(33)19-14(7-12-5-10(2)38-29(35)18(12)24(19)32)22(30)27(21)39-26(20)16(13)23(31)17(11)28(34)37-9/h6-10,31-32H,4-5H2,1-3H3/t9-,10-/m1/s1
InChIKeyXRRCXEFWLWRGLZ-NXEZZACHSA-N
XLogP3.98
TPSA149.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.47
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze (9R,23R)-5,19-dihydroxy-29-methoxy-9,23-dimethyl-8,16,22-trioxaheptacyclo[15.12.0.02,15.04,13.06,11.018,27.020,25]nonacosa-1(17),2(15),4(13),5,11,18,20(25),26,28-nonaene-3,7,14,21-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,23R)-5,19-dihydroxy-29-methoxy-9,23-dimethyl-8,16,22-trioxaheptacyclo[15.12.0.02,15.04,13.06,11.018,27.020,25]nonacosa-1(17),2(15),4(13),5,11,18,20(25),26,28-nonaene-3,7,14,21-tetrone?
The IUPAC name of (9R,23R)-5,19-dihydroxy-29-methoxy-9,23-dimethyl-8,16,22-trioxaheptacyclo[15.12.0.02,15.04,13.06,11.018,27.020,25]nonacosa-1(17),2(15),4(13),5,11,18,20(25),26,28-nonaene-3,7,14,21-tetrone (CID 85470810) is (9R,23R)-5,19-dihydroxy-29-methoxy-9,23-dimethyl-8,16,22-trioxaheptacyclo[15.12.0.02,15.04,13.06,11.018,27.020,25]nonacosa-1(17),2(15),4(13),5,11,18,20(25),26,28-nonaene-3,7,14,21-tetrone.
What is the SMILES notation for (9R,23R)-5,19-dihydroxy-29-methoxy-9,23-dimethyl-8,16,22-trioxaheptacyclo[15.12.0.02,15.04,13.06,11.018,27.020,25]nonacosa-1(17),2(15),4(13),5,11,18,20(25),26,28-nonaene-3,7,14,21-tetrone?
The canonical SMILES for (9R,23R)-5,19-dihydroxy-29-methoxy-9,23-dimethyl-8,16,22-trioxaheptacyclo[15.12.0.02,15.04,13.06,11.018,27.020,25]nonacosa-1(17),2(15),4(13),5,11,18,20(25),26,28-nonaene-3,7,14,21-tetrone is COc1cc2cc3c(c(O)c2c2oc4c(c12)C(=O)c1c(cc2c(c1O)C(=O)O[C@H](C)C2)C4=O)C(=O)O[C@H](C)C3.
What is the InChIKey of (9R,23R)-5,19-dihydroxy-29-methoxy-9,23-dimethyl-8,16,22-trioxaheptacyclo[15.12.0.02,15.04,13.06,11.018,27.020,25]nonacosa-1(17),2(15),4(13),5,11,18,20(25),26,28-nonaene-3,7,14,21-tetrone?
The InChIKey is XRRCXEFWLWRGLZ-NXEZZACHSA-N. The full InChI is InChI=1S/C29H20O10/c1-9-4-11-6-13-8-15(36-3)20-21-25(33)19-14(7-12-5-10(2)38-29(35)18(12)24(19)32)22(30)27(21)39-26(20)16(13)23(31)17(11)28(34)37-9/h6-10,31-32H,4-5H2,1-3H3/t9-,10-/m1/s1.
What are the key properties of (9R,23R)-5,19-dihydroxy-29-methoxy-9,23-dimethyl-8,16,22-trioxaheptacyclo[15.12.0.02,15.04,13.06,11.018,27.020,25]nonacosa-1(17),2(15),4(13),5,11,18,20(25),26,28-nonaene-3,7,14,21-tetrone?
(9R,23R)-5,19-dihydroxy-29-methoxy-9,23-dimethyl-8,16,22-trioxaheptacyclo[15.12.0.02,15.04,13.06,11.018,27.020,25]nonacosa-1(17),2(15),4(13),5,11,18,20(25),26,28-nonaene-3,7,14,21-tetrone has a molecular weight of 528.47 g/mol, XLogP of 3.98, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,23R)-5,19-dihydroxy-29-methoxy-9,23-dimethyl-8,16,22-trioxaheptacyclo[15.12.0.02,15.04,13.06,11.018,27.020,25]nonacosa-1(17),2(15),4(13),5,11,18,20(25),26,28-nonaene-3,7,14,21-tetrone is sourced from PubChem (CID 85470810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).